benzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate

C16H23NO5 — CID 90917833

IUPACbenzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)C1COC(C)(C)OCC1O
InChIInChI=1S/C16H23NO5/c1-16(2)21-10-13(14(18)11-22-16)17(3)15(19)20-9-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3
InChIKeyLYMDIXVROBZQJF-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.77
Rot. Bonds3

About benzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate

benzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate (PubChem CID 90917833) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is benzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate
PubChem CID90917833
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namebenzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)C1COC(C)(C)OCC1O
InChIInChI=1S/C16H23NO5/c1-16(2)21-10-13(14(18)11-22-16)17(3)15(19)20-9-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3
InChIKeyLYMDIXVROBZQJF-UHFFFAOYSA-N
XLogP1.77
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181
2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid
CID 96554081
benzyl N-[4-(1-hydroxyethyl)oxolan-3-yl]-N-methylcarbamate
CID 171756290
benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate
CID 67475983
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(4-aminocyclohexyl)-N-methylcarbamate
CID 91599052
benzyl N-methyl-N-(2-oxoazetidin-3-yl)carbamate
CID 90426419
benzyl N-[(3R,5R)-5-hydroxypiperidin-3-yl]-N-methylcarbamate
CID 129231388
benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
benzyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10015565
benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
CID 88573099
benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 67255511

Frequently Asked Questions

What is the IUPAC name of benzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate?
The IUPAC name of benzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate (CID 90917833) is benzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate.
What is the SMILES notation for benzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate?
The canonical SMILES for benzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate is CN(C(=O)OCc1ccccc1)C1COC(C)(C)OCC1O.
What is the InChIKey of benzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate?
The InChIKey is LYMDIXVROBZQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-16(2)21-10-13(14(18)11-22-16)17(3)15(19)20-9-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3.
What are the key properties of benzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate?
benzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate has a molecular weight of 309.36 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate is sourced from PubChem (CID 90917833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).